5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 582324
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C22H25N5O2S/c1-29-19-7-4-3-6-16(19)18-10-12-24-22(26-18)27-20(15-8-9-15)17(14-25-27)21(28)23-11-5-13-30-2/h3-4,6-7,10,12,14-15H,5,8-9,11,13H2,1-2H3,(H,23,28)
• InChIKey: UIIJBZPGHICKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3956208
• LogD (pH = 7.4): 3.3956273
• Log P: 3.3956277
• 摩尔折射率: 120.4129 cm^3
• 极化性: 46.40749 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -6.59
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7